-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy path23H.mol2
156 lines (154 loc) · 7.59 KB
/
23H.mol2
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
@<TRIPOS>MOLECULE
23H
71 74 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 O1 -13.4020 16.2550 -23.2010 o 1 23H -0.583100
2 C1 -14.0400 15.2670 -23.5470 c 1 23H 0.582100
3 N1 -15.3830 15.1810 -23.3960 n 1 23H -0.224400
4 C2 -16.0600 16.4220 -22.9490 c3 1 23H 0.114000
5 C3 -15.9780 17.4790 -24.0750 c 1 23H 0.606100
6 O2 -16.0100 17.1450 -25.2560 o 1 23H -0.621100
7 N2 -15.8860 18.7380 -23.6340 ns 1 23H -0.488900
8 C24 -15.8520 19.9630 -24.4640 c3 1 23H 0.137400
9 C25 -17.1890 20.1230 -25.1960 c3 1 23H -0.105600
10 C27 -14.7000 19.9080 -25.4900 c3 1 23H -0.082400
11 C28 -13.3250 19.5740 -24.9190 c3 1 23H -0.091100
12 C26 -15.6580 21.1280 -23.4910 c3 1 23H -0.105600
13 C19 -17.4740 16.2020 -22.5390 cc 1 23H -0.208300
14 C20 -18.6540 16.4390 -23.2160 cd 1 23H -0.133000
15 C21 -19.7180 16.0140 -22.3810 cd 1 23H -0.182000
16 C22 -19.1540 15.5290 -21.2200 cc 1 23H -0.178000
17 N7 -17.7930 15.6470 -21.3180 na 1 23H 0.026000
18 C23 -16.8500 15.2920 -20.2720 c3 1 23H 0.055900
19 C11 -16.1310 14.0110 -23.7390 ca 1 23H -0.085000
20 C12 -17.0010 14.0140 -24.8230 ca 1 23H -0.079500
21 C13 -17.7450 12.8870 -25.1400 ca 1 23H -0.144000
22 C16 -16.0040 12.8600 -22.9680 ca 1 23H -0.079500
23 C15 -16.7310 11.7250 -23.2850 ca 1 23H -0.144000
24 C14 -17.6170 11.7270 -24.3680 ca 1 23H -0.014000
25 N6 -18.3300 10.5420 -24.6110 ns 1 23H -0.149000
26 C17 -19.3290 10.2980 -25.5080 c 1 23H 0.604100
27 C18 -19.9120 8.9060 -25.4440 c3 1 23H -0.177100
28 O3 -19.7460 11.1310 -26.3070 o 1 23H -0.581100
29 C4 -13.3400 14.0880 -24.2320 c3 1 23H 0.017600
30 N3 -12.1050 14.5320 -24.8270 na 1 23H 0.063600
31 N4 -10.9050 14.1520 -24.3390 nc 1 23H -0.161400
32 N5 -9.9640 14.7400 -25.0060 nd 1 23H -0.219400
33 C10 -10.5440 15.5470 -25.9590 ca 1 23H 0.014400
34 C5 -11.9380 15.4210 -25.8440 ca 1 23H -0.061200
35 C9 -9.9820 16.4010 -26.9170 ca 1 23H -0.035000
36 C8 -10.8560 17.1030 -27.7220 ca 1 23H -0.140000
37 C7 -12.2580 16.9740 -27.5870 ca 1 23H -0.080000
38 C6 -12.8280 16.1360 -26.6500 ca 1 23H -0.103000
39 H1 -15.4850 16.7920 -22.1000 h1 1 23H 0.077700
40 H2 -15.8510 18.8710 -22.6350 hn 1 23H 0.313500
41 H3 -18.0090 20.1940 -24.4790 hc 1 23H 0.045033
42 H4 -17.1750 21.0340 -25.7970 hc 1 23H 0.045033
43 H5 -17.3720 19.2760 -25.8560 hc 1 23H 0.045033
44 H6 -14.6720 20.8850 -25.9800 hc 1 23H 0.050200
45 H7 -14.9570 19.1770 -26.2560 hc 1 23H 0.050200
46 H8 -12.5810 19.5560 -25.7180 hc 1 23H 0.039700
47 H9 -12.9990 20.3090 -24.1810 hc 1 23H 0.039700
48 H10 -13.3210 18.5920 -24.4450 hc 1 23H 0.039700
49 H11 -16.4890 21.1750 -22.7830 hc 1 23H 0.045033
50 H12 -14.7300 21.0260 -22.9270 hc 1 23H 0.045033
51 H13 -15.6250 22.0670 -24.0430 hc 1 23H 0.045033
52 H14 -18.7310 16.8580 -24.2060 ha 1 23H 0.143000
53 H15 -20.7730 16.0540 -22.6030 ha 1 23H 0.137000
54 H16 -19.6030 15.1180 -20.3310 h4 1 23H 0.145000
55 H17 -17.4040 14.8720 -19.4360 h1 1 23H 0.052033
56 H18 -16.1340 14.5520 -20.6270 h1 1 23H 0.052033
57 H19 -16.3070 16.1740 -19.9280 h1 1 23H 0.052033
58 H20 -17.0910 14.9100 -25.4200 ha 1 23H 0.133000
59 H21 -18.4200 12.9000 -25.9790 ha 1 23H 0.134500
60 H22 -15.3350 12.8520 -22.1170 ha 1 23H 0.133000
61 H23 -16.6250 10.8330 -22.6800 ha 1 23H 0.134500
62 H24 -18.0900 9.7740 -24.0030 hn 1 23H 0.149000
63 H25 -19.8880 8.4720 -26.4440 hc 1 23H 0.065700
64 H26 -19.3890 8.2480 -24.7520 hc 1 23H 0.065700
65 H27 -20.9570 8.9840 -25.1400 hc 1 23H 0.065700
66 H28 -13.9770 13.6520 -25.0000 h1 1 23H 0.092700
67 H29 -13.1010 13.3130 -23.5060 h1 1 23H 0.092700
68 H30 -8.9090 16.5030 -27.0140 ha 1 23H 0.131000
69 H31 -10.4650 17.7770 -28.4740 ha 1 23H 0.115000
70 H32 -12.9000 17.5600 -28.2320 ha 1 23H 0.117000
71 H33 -13.9000 16.0600 -26.5310 ha 1 23H 0.144000
@<TRIPOS>BOND
1 1 2 2
2 2 3 1
3 2 29 1
4 3 4 1
5 3 19 1
6 4 5 1
7 4 13 1
8 4 39 1
9 5 6 2
10 5 7 1
11 7 8 1
12 7 40 1
13 8 9 1
14 8 10 1
15 8 12 1
16 9 41 1
17 9 42 1
18 9 43 1
19 10 11 1
20 10 44 1
21 10 45 1
22 11 46 1
23 11 47 1
24 11 48 1
25 12 49 1
26 12 50 1
27 12 51 1
28 13 14 2
29 13 17 1
30 14 15 1
31 14 52 1
32 15 16 2
33 15 53 1
34 16 17 1
35 16 54 1
36 17 18 1
37 18 55 1
38 18 56 1
39 18 57 1
40 19 20 ar
41 19 22 ar
42 20 21 ar
43 20 58 1
44 21 24 ar
45 21 59 1
46 22 23 ar
47 22 60 1
48 23 24 ar
49 23 61 1
50 24 25 1
51 25 26 1
52 25 62 1
53 26 27 1
54 26 28 2
55 27 63 1
56 27 64 1
57 27 65 1
58 29 30 1
59 29 66 1
60 29 67 1
61 30 31 1
62 30 34 1
63 31 32 2
64 32 33 1
65 33 34 ar
66 33 35 ar
67 34 38 ar
68 35 36 ar
69 35 68 1
70 36 37 ar
71 36 69 1
72 37 38 ar
73 37 70 1
74 38 71 1
@<TRIPOS>SUBSTRUCTURE
1 23H 1 TEMP 0 **** **** 0 ROOT